[(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate

C30H40O7 — CID 10885739

About [(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate

[(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate (PubChem CID 10885739) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is [(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate
• PubChem CID: 10885739
• Molecular Formula: C30H40O7
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.28
• IUPAC Name: [(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate
• SMILES: CC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CC[C@@H]4C[C@]4(O)[C@H]3[C@H](OC(=O)c3ccccc3)[C@](O)(C[C@@H]1O)C2(C)C
• InChI: InChI=1S/C30H40O7/c1-16-19(31)15-30(34)24(35-25(32)17-10-8-7-9-11-17)22-28(6,13-12-18-14-29(18,22)33)23-21(20(16)26(30,2)3)36-27(4,5)37-23/h7-11,18-19,21-24,31,33-34H,12-15H2,1-6H3/t18-,19+,21-,22+,23+,24+,28-,29-,30-/m1/s1
• InChIKey: FAQSZLUHGBSZPZ-YDOMOALNSA-N
• XLogP: 3.75
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate?

The IUPAC name of [(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate (CID 10885739) is [(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate.

What is the SMILES notation for [(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate?

The canonical SMILES for [(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate is CC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CC[C@@H]4C[C@]4(O)[C@H]3[C@H](OC(=O)c3ccccc3)[C@](O)(C[C@@H]1O)C2(C)C.

What is the InChIKey of [(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate?

The InChIKey is FAQSZLUHGBSZPZ-YDOMOALNSA-N. The full InChI is InChI=1S/C30H40O7/c1-16-19(31)15-30(34)24(35-25(32)17-10-8-7-9-11-17)22-28(6,13-12-18-14-29(18,22)33)23-21(20(16)26(30,2)3)36-27(4,5)37-23/h7-11,18-19,21-24,31,33-34H,12-15H2,1-6H3/t18-,19+,21-,22+,23+,24+,28-,29-,30-/m1/s1.

What are the key properties of [(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate?

[(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate has a molecular weight of 512.64 g/mol, XLogP of 3.75, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate is sourced from PubChem (CID 10885739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).